3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

C12H9FN4S — CID 55111103

IUPAC3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(F)c1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H9FN4S/c13-7-3-1-4-8(14)10(7)12-15-11(16-17-12)9-5-2-6-18-9/h1-6H,14H2,(H,15,16,17)
InChIKeyUBAZWJRRLAWEGQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.92
Rot. Bonds2

About 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 55111103) has the molecular formula C12H9FN4S and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID55111103
Molecular FormulaC12H9FN4S
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(F)c1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H9FN4S/c13-7-3-1-4-8(14)10(7)12-15-11(16-17-12)9-5-2-6-18-9/h1-6H,14H2,(H,15,16,17)
InChIKeyUBAZWJRRLAWEGQ-UHFFFAOYSA-N
XLogP2.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 55111103) is 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is Nc1cccc(F)c1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is UBAZWJRRLAWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4S/c13-7-3-1-4-8(14)10(7)12-15-11(16-17-12)9-5-2-6-18-9/h1-6H,14H2,(H,15,16,17).
What are the key properties of 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 260.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 55111103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).